MMsINC Database Search


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MMsINC code: MMs02101070

Type: Neutral
Formula: C₁₆H₁₇ClN₂O₂

SMILES:

Clc1ccc(NC(=O)NC(Cc2ccccc2)CO)cc1

InChI:

InChI=1/C16H17ClN2O2/c17-13-6-8-14(9-7-13)18-16(21)19-15(11-20)10-12-4-2-1-3-5-12/h1-9,15,20H,10-11H2,(H2,18,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7417 kcal/mol

Physical Properties
Molecular Weight: 304.777 g/mol	logS: -3.78931	SlogP: 3.06507	Reactive groups: 0

Topological Properties
Globularity: 0.136011	Sterimol/B1: 2.55766	Sterimol/B2: 3.45742	Sterimol/B3: 4.0227
Sterimol/B4: 9.02037	Sterimol/L: 14.8617

Surface and Volume Properties
Accessible surface: 555.856	Positive charged surface: 307.883	Negative charged surface: 247.973	Volume: 285.5
Hydrophobic surface: 465.043	Hydrophilic surface: 90.813

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.